2-(cyclopropylmethyl)-7-[(4-hydroxy-6-methylquinolin-2-yl)methyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 473040
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c12c(nc([nH]c1=O)CC1CC1)CN(Cc1nc3c(c(c1)O)cc(cc3)C)CC2
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CCc2c(C1)nc([nH]c2=O)CC1CC1
• InChI: InChI=1S/C22H24N4O2/c1-13-2-5-18-17(8-13)20(27)10-15(23-18)11-26-7-6-16-19(12-26)24-21(25-22(16)28)9-14-3-4-14/h2,5,8,10,14H,3-4,6-7,9,11-12H2,1H3,(H,23,27)(H,24,25,28)
• InChIKey: STNPIRVPEYLTHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-7-[(4-hydroxy-6-methylquinolin-2-yl)methyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(cyclopropylmethyl)-7-[(4-hydroxy-6-methylquinolin-2-yl)methyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(cyclopropylmethyl)-7-[(4-hydroxy-6-methylquinolin-2-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.151313
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0615766
• LogD (pH = 7.4): 2.4047337
• Log P: 2.4186964
• 摩尔折射率: 108.0729 cm^3
• 极化性: 42.444454 Å^3
• 极化表面积: 77.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.4
• LOG S: -4.85
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4